2LOD

Solution-state structure of an intramolecular G-quadruplex with propeller, diagonal and edgewise loops

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	1.7 mM DG3ATG3ACACAG4ACG3, 10 mM potassium phosphate, 40 mM potassium chloride	90% H2O/10% D2O	50	6.8	ambient	298
2	2D 1H-1H NOESY	2.3 mM DG3ATG3ACACAG4ACG3, 10 mM potassium phosphate, 40 mM potassium chloride	100% D2O	50	6.8	ambient	298
3	2D DQF-COSY	2.3 mM DG3ATG3ACACAG4ACG3, 10 mM potassium phosphate, 40 mM potassium chloride	100% D2O	50	6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	Uniform NMR System	800

NMR Refinement
Method	Details	Software
simulated annealing		VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	50
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	VnmrJ		Varian
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard
5	structure solution	Amber	9	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, and Kollm
6	refinement	Amber	9	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, and Kollm

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.